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"The Kinetics Program Module for the Ultimate Lazy Scientist"
Kintecus V1.6 (c) Copyright 1995,96 James C. Ianni.
All Rights Reserved.
Kintecus is a program to model the reactions of chemical, biological,
nuclear and atmospheric processes using two input spreadsheet files: a
reaction spreadsheet and a species description spreadsheet. Kintecus has been
designed with ease of use in mind. Absolutely no compiling nor linking
required.
A quick overview of the main features:
1) the ability to model over 4,000 reactions (over 8,000 in the
workstation versions) in less than 8 megabytes of RAM running in pure high
speed 32-bit under DOS! Also, because of the incredible demand, Kintecus is
*NOW* available for many popular workstations and supercomputers: Sun
Sparcstations, IBM RISC/6000 series, Silicon Graphics, Cray YMP/J90's.
2) Full output of normalized sensitivity coefficients selectable at
any specified time or times. Normalized sensitivity coefficients are used in
accurate mechanism reduction, determining which reactions are the main sources
and sinks (network analysis) and which also shows which reactions require
accurate rate constants and which ones can have essentially guessed rate
constants.
3) the ability to use concentration profiles of any wave pattern for
any species or laser profile for any hv. This is very useful for studying very
complicated external perturbation affects or using your own experimentally
recorded concentration profile in your model.
4) a powerful parser with mass & charge balance checker for those
reactions that the OCR or the graduate student "supposedly" entered in
correctly but the model is yielding incorrect results or is divergent. Do you
know a kinetics program that can completely parse and check for mass/charge
balance on a reaction like this:
#
# Rate Constants , REACTIONS:
#
1.234e-20 , CH3(((NO2)3(CO)93)3 (CH2)9)+23.30H2O+ + Co2 = A--- + B++++
Or how about this:
#
# Rate Constants , REACTIONS:
#
5.043e+20 , 3.43234 (CH4(N(PO342)43(CH3)3)34)(Os(S7)8)34++++ + 199.432
X++++ 5CH5+ ==>
5.434Some_Really_Funky_Enzyme_Name_But_I_Just_don't_Remember_IT_This_Name_Is_J
ust_Too_Long_It_Seems_to_go_on_and_on_like_that_a n n o y i n g Rabbit???----
+ 8 HCl + HCO3-
Kintecus is able to accurately check the above reaction for mass and charge
balance because you can create an optional name file containing common names
for species and then their mass representation. This smart mass balance can be
used for biological and nuclear reactions! Also duplicate reaction and species
checking.
5) As you can see in the above reaction, *FRACTIONAL* coefficients
for species! Now you can finally model that last step in the Oregonator or
crunch 100 elementary reaction steps in one reaction step!
6) Quickly and easily hold one or more concentrations of any species
at a constant level just by typing the value in the field of the species.
7) Built in support for photochemical reactions involving hv and
Loseschmidt's number.
8) Model reactions from femtoseconds to years! A special switch in
Kintecus allows it to output the concentration of the species that are
displayed only if its concentration has changed significantly from its past
values. This may seem like no big deal, but if you model reactions that last
from days to years you can easily generate files that are dozens of megabytes
in size or more. Such a file is nearly impossible or extremely time consuming
to plot or print, but in Kintecus a special option turns a 100-multimeg file
into a 100 kilobyte file without any loss in data!
9) Automatic generation of the species spreadsheet file using the
reaction spreadsheet file. Why waste time finding, entering and initializing
all the different species in your kinetic scheme?
10) The ability to do reactions in a continuous stirred tank reactor
(CSTR) with multiple inlets and outlets.
11) A switch that computes all internal Jacobians analytically. This
is very useful for simulating very large kinetic mechanisms (more than 1,000).
Finite difference methods can cause underflow or overflow errors in
approximately such large Jacobians during the simulation
12) Support for Excel and Lotus spreadsheet programs.
[ Running Kintecus ]
=============================================================================
Create a file named MODEL.DAT. Enter your reactions
like so (using a spreadsheet is highly recommended but any text editor
will also work):
1.323e-4, A- +Widget-- + C==>G+++ + F---+H20
3.2 , E+F = = > G + DNA_A_Replicated_Over_One_Day
54.34 , G = A
END ( <==-- Make sure this END is here)
Run Kintecus: $ echo " -c " > COMMAND.DAT;kintecus.exe
Now copy the created ADDSPEC.TXT file as a SPECIES.DAT file
(ie. $ cp ADDSPEC.TXT SPECIES.DAT, in all UPPERCASE! )
Edit the initial concentration fields in SPECIES.DAT for your model and
type "Y" in the DISPLAY field for species' concentrations you want to save.
Run kintecus: $ echo "-ig:mass & -ig:charge & -show" >COMMAND.DAT;kintecus.exe
That's all.
Where to get
======================================================================